2-苄基-7-硝基吲唑 | 61063-08-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 2-苄基-7-硝基吲唑
• 英文名称: 2-benzyl-7-nitro-2H-indazole
• 英文别名: 2-benzyl-7-nitroindazole；2-benzyl-7-nitro-indazol
• CAS: 61063-08-9
• 化学式: C₁₄H₁₁N₃O₂
• 分子量: 253.26
• InChiKey: DQKQKTNJTPTWNC-UHFFFAOYSA-N

物化性质

• 熔点：
  123 °C
• 沸点：
  476.0±28.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-苄基-7-硝基吲唑 在 palladium on activated charcoal 氢气 、 溶剂黄146 作用下， 以 乙酸乙酯 为溶剂， 20.0 ℃ 、400.0 kPa 条件下， 反应 6.0h， 以67%的产率得到7-amino-2-benzyl-2H-indazole
  参考文献：
  名称：

  Synthesis of N-benzylated indole-, indazole- and benzotriazole-4,7-diones

  摘要：

  The benzylation of 4,7-dimethoxy-1H-indole (5) followed by an oxidative demethylation led to 1-benzyl-1H-indole-4,7-dione (2) with a 73% overall yield. From the commercially available 7-nitro-1H-indazole (7), a three-step pathway was developed to access 1-benzyl-1H-indazole-4,7-dione (3). Two of these steps were investigated in order to improve the process. The direct synthesis of 1-benzyl-1H-benzotriazole-4,7-dione (4), through a 1,3-dipolar cycloaddition between benzyl azide and para-benzoquinone (13), was also studied. The simplicity of the methodologies described offers wide perspectives in obtaining 1-alkylated indole-, indazole- and benzotriazole-4,7-diones. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.10.086
• 作为产物：
  描述：

  4-benzofuroxanaldehyde 、 苄胺 以37%的产率得到
  参考文献：
  名称：

  BALASUBRAHMANYAM S. N.; RADHAKRISHNA A. S.; BOULTON A. J.; KAN-WOON T., J. ORG. CHEM. , 1977, 42, NO 5, 897-901

  摘要：

  DOI：

文献信息

• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：NRG THERAPEUTICS LTD

  公开号：WO2022049377A1

  公开（公告）日：2022-03-10

  The invention relates to compounds of formula (I) and related aspects.

  本发明涉及公式(I)化合物及其相关方面。
• Synthesis of N-benzylated indole-, indazole- and benzotriazole-4,7-diones
  作者：Christelle Marminon、Jacques Gentili、Roland Barret、Pascal Nebois

  DOI：10.1016/j.tet.2006.10.086

  日期：2007.1

  The benzylation of 4,7-dimethoxy-1H-indole (5) followed by an oxidative demethylation led to 1-benzyl-1H-indole-4,7-dione (2) with a 73% overall yield. From the commercially available 7-nitro-1H-indazole (7), a three-step pathway was developed to access 1-benzyl-1H-indazole-4,7-dione (3). Two of these steps were investigated in order to improve the process. The direct synthesis of 1-benzyl-1H-benzotriazole-4,7-dione (4), through a 1,3-dipolar cycloaddition between benzyl azide and para-benzoquinone (13), was also studied. The simplicity of the methodologies described offers wide perspectives in obtaining 1-alkylated indole-, indazole- and benzotriazole-4,7-diones. (c) 2006 Elsevier Ltd. All rights reserved.
• BALASUBRAHMANYAM S. N.; RADHAKRISHNA A. S.; BOULTON A. J.; KAN-WOON T., J. ORG. CHEM. <JOCE-AH>, 1977, 42, NO 5, 897-901
  作者：BALASUBRAHMANYAM S. N.、 RADHAKRISHNA A. S.、 BOULTON A. J.、 KAN-WOON T.

  DOI：——

  日期：——